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DOE OSTI · 1188072

Materials Data on ScZn12 by Materials Project

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Abstract

ScZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to twenty Zn atoms. There are a spread of Sc–Zn bond distances ranging from 3.11–3.38 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnSc2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.57–2.71 Å. In the second Zn site, Zn is bonded in a distorted q6 geometry to two equivalent Sc and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.86 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to one Sc and nine Zn atoms. The Zn–Zn bond length is 2.62 Å.

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36 MATERIALS SCIENCEcrystal structureSc-ZnScZn12

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2020-07-16. Materials Data on ScZn12 by Materials Project. https://doi.org/10.17188/1188072

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